4-(3-carboxypropyldisulfanyl)pentanoic acid

C9H16O4S2 — CID 171776176

IUPAC4-(3-carboxypropyldisulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)SSCCCC(=O)O
InChIInChI=1S/C9H16O4S2/c1-7(4-5-9(12)13)15-14-6-2-3-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeySFPHKVGIOINYIS-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.49
Rot. Bonds9

About 4-(3-carboxypropyldisulfanyl)pentanoic acid

4-(3-carboxypropyldisulfanyl)pentanoic acid (PubChem CID 171776176) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(3-carboxypropyldisulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-(3-carboxypropyldisulfanyl)pentanoic acid
PubChem CID171776176
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name4-(3-carboxypropyldisulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)SSCCCC(=O)O
InChIInChI=1S/C9H16O4S2/c1-7(4-5-9(12)13)15-14-6-2-3-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeySFPHKVGIOINYIS-UHFFFAOYSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-methylsulfanylpentanoic acid
CID 94375114
4-(3-methylbutylsulfanyl)pentanoic acid
CID 107746382
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol
CID 175600425
2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one
CID 159884967
7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
CID 157489450
12-(acetyldisulfanyl)dodecanoic acid
CID 102500043
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
ethane-1,1-diol;hexanedioic acid
CID 160553867
6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate
CID 129069545
hexanedioic acid;hexane-2,5-diol
CID 160536258
5-(butyldisulfanyl)pentanoic acid
CID 10331157

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyldisulfanyl)pentanoic acid?
The IUPAC name of 4-(3-carboxypropyldisulfanyl)pentanoic acid (CID 171776176) is 4-(3-carboxypropyldisulfanyl)pentanoic acid.
What is the SMILES notation for 4-(3-carboxypropyldisulfanyl)pentanoic acid?
The canonical SMILES for 4-(3-carboxypropyldisulfanyl)pentanoic acid is CC(CCC(=O)O)SSCCCC(=O)O.
What is the InChIKey of 4-(3-carboxypropyldisulfanyl)pentanoic acid?
The InChIKey is SFPHKVGIOINYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-7(4-5-9(12)13)15-14-6-2-3-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-(3-carboxypropyldisulfanyl)pentanoic acid?
4-(3-carboxypropyldisulfanyl)pentanoic acid has a molecular weight of 252.36 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyldisulfanyl)pentanoic acid is sourced from PubChem (CID 171776176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).